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Summary Geometry PCM/PTM Related PDB entries

A1CA7

Summary

Name:	N-({4-[(1S)-1,2-dihydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}methyl)propanamide
Formula:	C19 H19 F3 N4 O4
Formal charge:	0
Formula weight:	424.374 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-({4-[(1S)-1,2-dihydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}methyl)propanamide
OpenEye OEToolkits	3.1.0.0	~{N}-[[4-[(1~{S})-1,2-bis(oxidanyl)ethyl]-1-[4-(trifluoromethyloxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)Oc1ccc(cc1)n1nc(CNC(=O)CC)c2c(ccnc21)C(O)CO
InChI	InChI	1.06	InChI=1S/C19H19F3N4O4/c1-2-16(29)24-9-14-17-13(15(28)10-27)7-8-23-18(17)26(25-14)11-3-5-12(6-4-11)30-19(20,21)22/h3-8,15,27-28H,2,9-10H2,1H3,(H,24,29)/t15-/m1/s1
InChIKey	InChI	1.06	RVKGICKCPOWPEK-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)NCc1nn(c2ccc(OC(F)(F)F)cc2)c3nccc([C@H](O)CO)c13
SMILES	CACTVS	3.385	CCC(=O)NCc1nn(c2ccc(OC(F)(F)F)cc2)c3nccc([CH](O)CO)c13
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC(=O)NCc1c2c(ccnc2n(n1)c3ccc(cc3)OC(F)(F)F)[C@@H](CO)O
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)NCc1c2c(ccnc2n(n1)c3ccc(cc3)OC(F)(F)F)C(CO)O

257179

PDB entries from 2026-07-29

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